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Showing structure for CHEM044812: 4-[4-(1,3-dihydroxyprop-2-yl)phenylamino]-1,8-dihydroxy-5-nitroanthraquinone
53426469 -OEChem-10101915583D 51 54 0 0 0 0 0 0 0999 V2000 0.9848 -1.5095 -0.5020 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3482 4.2865 0.2483 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2609 2.5972 0.4740 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2421 1.4218 -1.1033 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4298 -2.4947 1.6321 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2796 1.0406 0.7292 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3480 -3.8485 0.6855 O 0 5 0 0 0 0 0 0 0 0 0 0 2.7600 -3.6681 -1.4632 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0726 0.0148 -0.7660 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8882 -3.2674 -0.2837 N 0 3 0 0 0 0 0 0 0 0 0 0 1.2190 0.8125 -0.2606 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0745 1.8865 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6429 -0.4851 0.2651 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1737 -0.8013 -0.0216 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1406 1.0448 -0.5011 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0293 0.2727 0.2327 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7374 -0.5705 -0.2780 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5109 1.6557 0.2499 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1820 -0.3546 -0.0054 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4496 -0.1094 -0.5111 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5706 3.1926 0.0077 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6775 -2.1075 -0.0348 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6386 2.3480 -0.4867 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9473 -1.1684 1.6217 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3772 0.8765 0.2046 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3886 0.0405 0.4736 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6168 -0.9939 -1.1089 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3809 0.4074 0.8451 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2152 3.4195 -0.2331 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2507 -0.8713 -1.3618 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0148 0.5299 0.5923 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0329 -2.3343 0.2059 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8866 -1.2627 0.4595 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0743 -1.1220 -0.5204 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6798 -0.7680 -1.2802 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6802 2.5710 -0.7010 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0298 -1.2326 1.7770 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5120 -0.6194 2.4633 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4458 0.7420 0.4038 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9775 1.5953 0.9272 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2259 -1.5911 -1.7822 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7983 0.9092 1.7136 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1816 4.4314 -0.2312 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8221 -1.3735 -2.2254 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4123 1.1077 1.2879 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4427 -3.3420 0.1998 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9408 -1.4509 0.6459 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2690 4.0276 0.4012 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6535 -2.8809 2.4961 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7202 2.2685 -1.1094 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8410 1.9041 0.7162 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 2 0 0 0 0 2 21 1 0 0 0 0 2 48 1 0 0 0 0 3 18 2 0 0 0 0 4 25 1 0 0 0 0 4 50 1 0 0 0 0 5 24 1 0 0 0 0 5 49 1 0 0 0 0 6 26 1 0 0 0 0 6 51 1 0 0 0 0 7 10 1 0 0 0 0 8 10 2 0 0 0 0 9 15 1 0 0 0 0 9 20 1 0 0 0 0 9 35 1 0 0 0 0 10 22 1 0 0 0 0 11 12 1 0 0 0 0 11 15 2 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 12 21 2 0 0 0 0 13 19 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 13 34 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 14 22 2 0 0 0 0 15 23 1 0 0 0 0 16 18 1 0 0 0 0 16 26 2 0 0 0 0 19 27 2 0 0 0 0 19 28 1 0 0 0 0 20 30 2 0 0 0 0 20 31 1 0 0 0 0 21 29 1 0 0 0 0 22 32 1 0 0 0 0 23 29 2 0 0 0 0 23 36 1 0 0 0 0 24 37 1 0 0 0 0 24 38 1 0 0 0 0 25 39 1 0 0 0 0 25 40 1 0 0 0 0 26 33 1 0 0 0 0 27 30 1 0 0 0 0 27 41 1 0 0 0 0 28 31 2 0 0 0 0 28 42 1 0 0 0 0 29 43 1 0 0 0 0 30 44 1 0 0 0 0 31 45 1 0 0 0 0 32 33 2 0 0 0 0 32 46 1 0 0 0 0 33 47 1 0 0 0 0 M CHG 2 7 -1 10 1 M END > <PUBCHEM_COMPOUND_CID> 53426469 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 10 15 19 3 8 13 20 5 11 9 14 16 12 7 2 17 6 4 18 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 46 1 -0.57 10 0.91 11 0.09 12 0.09 13 0.14 14 0.09 15 0.1 16 0.09 17 0.4 18 0.4 19 -0.14 2 -0.53 20 0.1 21 0.08 22 0.13 23 -0.15 24 0.28 25 0.28 26 0.08 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 -0.15 35 0.4 36 0.15 4 -0.68 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.45 49 0.4 5 -0.68 50 0.4 51 0.45 6 -0.53 7 -0.52 8 -0.52 9 -0.6 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 17 1 1 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 donor 1 7 acceptor 1 7 anion 1 8 acceptor 1 9 cation 1 9 donor 6 11 12 14 16 17 18 rings 6 11 12 15 21 23 29 rings 6 14 16 22 26 32 33 rings 6 19 20 27 28 30 31 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 33 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 58 > <PUBCHEM_CONFORMER_ID> 032F392500000001 > <PUBCHEM_MMFF94_ENERGY> 129.6557 > <PUBCHEM_FEATURE_SELFOVERLAP> 86.402 > <PUBCHEM_SHAPE_FINGERPRINT> 10258939 38 17894618271626264784 10411042 1 18195526992119801414 10688039 33 18186517670692514556 10864689 126 18189621540657862547 1100329 8 18195799885772544460 11135609 12 18259981561429511277 11578080 2 14058155077077261244 117089 54 17979922614405219038 11963148 33 18334008415263748962 12107183 9 18126858097203318289 12236239 1 17989203789506610141 12516196 113 18409167688605408531 13140716 1 18194959862893837868 13402501 40 18187085069873241371 1361 2 18411697707890131378 13685833 64 18260831496923392459 13782708 43 17530966929958423659 13785724 45 18056210080744459863 14790565 3 17615972544629554348 15250474 111 18058157505248640935 15348495 7 18261960743158449995 15475509 84 17917433090309856689 15927050 60 17836645602308088532 17492 89 18049719612546469218 19301679 30 18409732820481682017 1979834 28 18273492364986079570 20028762 73 18129935797499856934 20511986 3 17774708866310629333 21049683 271 18260556649456396556 21197605 99 18266465488830860915 21267235 1 18340205194816090230 21623969 137 18334297578036129779 23559900 14 18408881867591481449 24771293 8 18058149804683326696 25222932 49 17531799281118600651 3178227 256 18410012182561076512 3421961 26 18411136922225258309 3633792 109 18340760443877260685 3737641 26 18269837510957440702 394071 54 18130792239431952087 4073 2 18187087308257785515 4144715 1 18334023791978995081 46194498 28 17675922131626998836 463206 1 18410569626097834278 5104073 3 18197767826765832136 5309563 4 18339079285722947622 6691757 9 16630525172484092375 70251023 43 18126294043443431270 86090 222 17604447248908879235 8863177 126 18041849531621253107 > <PUBCHEM_SHAPE_MULTIPOLES> 622.21 17.85 4.13 1.06 26.7 0.49 -0.02 -5.97 -4.79 -5.33 0.03 1.38 -0.49 1.45 > <PUBCHEM_SHAPE_SELFOVERLAP> 1387.782 > <PUBCHEM_SHAPE_VOLUME> 326 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM044812: 4-[4-(1,3-dihydroxyprop-2-yl)phenylamino]-1,8-dihydroxy-5-nitroanthraquinone
